Information card for entry 1504237

Structure parameters

• Chemical name: ethyl 2-((1R,10bS)-10b-hydroxy-6-oxo-1,2,3,4,6,10b- hexahydropyrido[2,1-a]isoindol-1-yl)acetate
• Formula: C16 H19 N O4
• Calculated formula: C16 H19 N O4
• SMILES: N12C(=O)c3ccccc3[C@@]1(O)[C@@H](CC(=O)OCC)CCC2.N12C(=O)c3ccccc3[C@]1(O)[C@H](CC(=O)OCC)CCC2
• Title of publication: Electroreductive coupling of phthalimides with alpha,beta-unsaturated esters: unusual rearrangement of resulting silyl ketene acetals.
• Authors of publication: Kise, Naoki; Isemoto, Shinsaku; Sakurai, Toshihiko
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 21
• Pages of publication: 4902 - 4905
• a: 9.4786 ± 0.0007 Å
• b: 10.8076 ± 0.0008 Å
• c: 28.163 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2885 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0919
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.1614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No